Premium
General hybrid density functional theory
Author(s) -
KinLic Chan Garnet
Publication year - 1998
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1998)69:4<497::aid-qua6>3.0.co;2-q
Subject(s) - density functional theory , hybrid functional , statistical physics , orbital free density functional theory , physics , statistical mechanics , computational chemistry , quantum mechanics , chemistry
Abstract We generalize hybrid density functional theory to finite temperatures. We find that the internal potential generated by the orbital functionals leads to complications in the statistical mechanics of the reference system and the self‐consistent procedure to obtain the density. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 497–502, 1998